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It remains a great challenge in condensed matter physics to develop a method to treat strongly correlated many-body systems with balanced accuracy and efficiency. We introduce an extended Gutzwiller (EG) method incorporating a manifold technique, which builds an effective manifold of the many-body Hilbert space, to describe the ground-state (GS) and excited-state (ES) properties of strongly correlated electrons. We systematically apply an EG projector onto the GS and ES of a non-interacting system. Diagonalization of the true Hamiltonian within the manifold formed by the resulting EG wavefunctions gives the approximate GS and ES of the correlated system. To validate this technique, we implement it on even-numbered fermionic Hubbard rings at half-filling with periodic boundary conditions, and compare the results with the exact diagonalization (ED) method. The EG method is capable of generating high-quality GS and low-lying ES wavefunctions, as evidenced by the high overlaps of wavefunctions between the EG and ED methods. Favorable comparisons are also achieved for other quantities including the total energy, the double occupancy, the total spin and the staggered magnetization. With the capability of accessing the ESs, the EG method can capture the essential features of the one-electron removal spectral function that contains contributions from states deep in the excited spectrum. Finally, we provide an outlook on the application of this method on large extended systems.

A two-dimensional Logistic cosine cascade map (2D-LCCM) and a three-dimensional Logistic cosine cascade map (3D-LCCM) are proposed based on a logistic map and infinite collapse cascade model. We analyze the chaotic properties of 2D-LCCM and 3D-LCCM, such as Lyapunov exponential spectrum, attractors, and complexity, which show that the 2D-LCCM and 3D-LCCM are hyperchaotic and have large chaotic regions. We also proposed a DNA encryption algorithm based on double chaotic maps. 2D-LCCM was used for scrambling and 3D-LCCM for diffusion. First, the sequence no-duplicate zigzag transform (SNZT) is used to scramble the plaintext. Z-transform is applied to the permutation sequence to make the sequence more random. Then a repetition-free permutation associated with the plaintext is applied to each block, and the pixel position is effectively scrambled. Finally, DNA diffusion is performed using DNA coding to diffuse pixel values. Simulation results show that the algorithm has a good encryption effect, high efficiency and anti-interference performance. Therefore, the proposed new hyperchaotic map and DNA encryption algorithm can be effectively applied to the process of image encryption.

We introduce a rotationally invariant approach combined with the Gutzwiller conjugate gradient minimization method to study correlated electron systems. In the approach, the Gutzwiller projector is parametrized based on the number of electrons occupying the onsite orbitals instead of the onsite configurations. The approach efficiently groups the onsite orbitals according to their symmetry and greatly reduces the computational complexity, which yields a speedup of 20 ∼ 50 × in the minimal basis energy calculation of dimers. The computationally efficient approach promotes more accurate calculations beyond the minimal basis that is inapplicable in the original approach. A large-basis energy calculation of F2 demonstrates favorable agreements with standard quantum-chemical calculations Bytautas et al (2007 J. Chem. Phys. 127 164317)

3D reconstruction of space targets using optical measurement data is an important topic in the field of space surveillance and spacecraft service in orbit. The core of current mainstream 3D reconstruction methods is to establish feature association between optical images. In space-based optical imaging scenes, the texture of target region is missing and the range of view is large, which causes great difficulties in feature extraction and matching of image sequences. Neural radiance field technology does not need to extract explicit features, and its implicit expression of 3D scenes has great potential for solving reconstruction problems in weak texture and broad baseline cases. Therefore, a novel 3D reconstruction method for a sequence of images based on neural radiance field is proposed. The proposed method breaks through the limitation of traditional 3D reconstruction methods which rely on rich texture and narrow baseline image sequences. Simulation experiments show that compared with the existing methods for space target images with weak texture and wide baseline, our method performs better in terms of accuracy and completeness.

Space-based space surveillance (SBSS) has the advantage of being flexible and highly interpretable, allowing it to play a strategic role in monitoring space targets. During actual missions, however, bursts of push-frame imaging methods, dynamic noise during observation, large motions and other factors can result in visible degradation, and it isn’t easy to have the corresponding high-resolution (HR) images for the low-resolution (LR) images acquired at the high-speed intersection, which seriously limits the existing multi-image super-resolution (MISR) methods for space-based applications. To overcome these problems, this paper proposes a self-supervised video super-resolution deep learning method that can be trained end-to-end in space-based observations without LR/HR image pairs. We generate extra training pairs using different sizes of sampling factors for LR videos and train the video hyper-resolution network from coarse to fine using a pyramid format. Extensive experiments on the public satellite dataset BUAA-SID-share1.0 show that our approach outperforms traditional video hyper-resolution methods.

We review our recent work on the Gutzwiller conjugate gradient minimization method, an ab initio approach developed for correlated electron systems. The complete formalism has been outlined that allows for a systematic understanding of the method, followed by a discussion of benchmark studies of dimers, one- and two-dimensional single-band Hubbard models. In the end, we present some preliminary results of multi-band Hubbard models and large-basis calculations of F2 to illustrate our efforts to further reduce the computational complexity.

Organohalide perovskites have been witnessed as an emerging class of solution processable semiconductor with huge potential for applications in optoelectronic devices. However, a low-cost and high-yield patterning of these materials needs to be further improved. Herein, we demonstrated a facile approach to pattern perovskite nanocrystals embedded in polymer matrix by screen printing strategy. Importantly, this strategy achieves a champion photoluminescence quantum yield up to 96.5% and exhibited an intense green emission band centered at 517 nm with narrow full width at half-maximum of 20 nm. In addition, the composite films show an extraordinary stability in various environments, such as air, water, high temperature (80 °C), and Ultraviolet -radiation. The photoluminescence intensity of composite films decreases only 1.4% after being stored in air with 85% relative humidity for 3 months and remains 81.6% of initial values after being submerged in water for 3 months. Finally, we printed high-resolution patterns of 175 µm, demonstrating that the screen printing is very promising for patterning perovskite composite microarrays.

We present a random-sampling (RS) method for evaluating expectation values of physical quantities using the variational approach. We demonstrate that the RS method is computationally more efficient than the variational Monte Carlo method using the Gutzwiller wavefunctions applied on single-band Hubbard models as an example. Non-local constraints can also been easily implemented in the current scheme that capture the essential physics in the limit of strong on-site repulsion. In addition, we extend the RS method to study the antiferromagnetic states with multiple variational parameters for 1D and 2D Hubbard models.

Bismuth telluride (Bi2Te3) has garnered significant interest in thermoelectric applications and three-dimensional topological insulators due to its unique electronic, transport, and thermal properties. Bi2Te3 and Sb2Te3 chalcogenide compounds have the same crystal structure. While Sb2Te3 has been shown to be a prototypical phase change memory (PCM) compound along the pseudobinary tie-line of Ge-Sb-Te alloys, whether Bi2Te3 can also exhibit PCM functionality is still not well established. In this work, a systematic study on the structural, dynamical, and electronic properties of amorphous Bi2Te3 during the quenching process has been performed by using ab initio molecular dynamics simulations. Pair correlation function, coordination number, bond-angle distribution functions, and a novel atomistic cluster alignment method are used to explore the structural characteristics of Bi2Te3 as a function of temperature. Our study shows that there are many distorted octahedral clusters in amorphous Bi2Te3. In comparison with the local structures in Sb2Te3, we found that the degree of distortion of the octahedrons in the Bi2Te3 system is smaller than that in Sb2Te3 system. Moreover, the changes in the dynamical properties of Bi2Te3 from liquid to glassy state are also explored. The approximate range of liquid-to-glass transition temperature is determined to be between 673 and 723 K. The electronic properties of Bi2Te3 and Sb2Te3 are also analysed by density-of-states and Bader charge calculations, both of them in glass state are semiconductors. Our studies provide useful insights into the local structure and dynamical properties of Bi2Te3 at the atomistic level during the fast cooling process, and suggest that the compound can be a candidate for PCM materials.

Molecular dynamics simulations were performed to study the effects of Si solute on the glass formation and crystallization of Pd liquid. Pure Pd sample prepared by quenching process with cooling rate of $10^{13}$ K/s can be in an amorphous state but the structural analysis indicates there is nearly no glass-forming motif in the sample. However, doping a small amount Si (Si concentration ~ 4%) the sample can be vitrified at a cooling rate of $10^{12}$ K/s. The glass-forming motifs such as Pd-centered Z13, Si-centered Z9-like and Mixed-ICO-Cube clusters with 5-fold local symmetry are found to be the dominant short-range orders in the glassy samples. With the increasing of the Si-doping concentration, these glass-forming motifs tend to aggregate and connect with each other forming a network structure. Our calculated results revealed that Si solutes in liquid Pd can significantly enhance the glass-forming ability.

The thermal conductivity of anatase TiO2 nanotubes was investigated using equilibrium molecular dynamics simulations based on Green-Kubo formalism. The calculated thermal conductivity of [Formula: see text] for anatase crystal at room temperature agrees well with experimental value of ~8.5 W K-1 · m-1, demonstrating that the method used in our calculation can provide a good description for the thermal transport of TiO2. The dependence of the thermal conductivity of TiO2 nanotubes with temperature, tube size and chirality were studied in detail. The relationship between the thermal conductivity and the vibrational density-of-states of the nanotubes was also investigated.

Ammonium nickel phosphate has a large specific capacitance as an electrode material at low current density, but its capacitance decays fast at high current density, which directly affects the rate performance of supercapacitors. Herein, we demonstrate a facile route for the controllable synthesis of hierarchical self-assembly flower-like ammonium nickel phosphate as a high-rate electrode material for asymmetric supercapacitors, which is an important strategy to enhance the energy density at high power density. The flower-like structures are hierarchically assembled by a mass of rectangular sheets, which can provide fast electron transport and short ion diffusion path, thereby exhibiting excellent electrochemical performance with ultrahigh specific capacitance of 1016 F g-1 at 1.0 A g-1. More importantly, the NH4NiPO4 · H2O materials exhibit outstanding rate performance (800 F g-1 even at large current density of 30 A g-1) and superior long-term cycle life (83% of capacity retention up to 3000 cycles at 5 A g-1). Furthermore, the NH4NiPO4 · H2O//AC asymmetric supercapacitors are assembled in aqueous KOH electrolyte, and exhibit high energy density (46.2 Wh kg-1 at 160 W kg-1 and 26.7 Wh kg-1 at a large power density of 4000 W kg-1, respectively). Due to the outstanding electrochemical performance, the all-solid-state asymmetric supercapacitors are successfully constructed using these materials.

To improve the optical absorptance of a solar selective absorber over a wide wavelength range, an eight-layered metal-dielectric film structure was designed by the transfer matrix method and fabricated with the magnetron sputtering method. The experimental results showed that the multilayered film structure yields a high solar absorptance of 98.3% with excellent spectral selectivity over a wide angular range in the solar radiation region of 250–2000 nm, a total hemispherical emittance of 0.12 at 400 K, and nearly unchanged reflectance after heat treatment at 673 K for 48 h in vacuum, indicating the high efficiency of the photo-to-thermal conversion achieved for the sample to have the potential being practically applied in many fields.

We applied an adaptive genetic algorithm (AGA) to search for low-energy crystal structures of Fe3S. A number of structures with energies lower than that of the experimentally reported Pnma and I-4 structures have been obtained from our AGA searches. These low-energy structures can be classified as layer-motif and column-motif structures. In the column-motif structures, Fe atoms self-assemble into rods with a bcc type of underlying lattice, which are separated by the holes terminated by S atoms. In the layer-motif structures, the bulk Fe is broken into slabs of several layers passivated by S atoms. Magnetic property calculations showed that the column-motif structures exhibit reasonably high uniaxial magnetic anisotropy. In addition, we examined the effect of Co doping to Fe3S and found that magnetic anisotropy can be enhanced through Co doping.

Recent experiments on devitrification of Al90Sm10 amorphous alloys revealed an unusual polymorphic transformation to a complex cubic crystal structure called the e-Al60Sm11 phase. Molecular dynamics simulations of the growth of the stoichiometric e-phase seed in contact with an undercooled Al-10 at% Sm liquid are performed to elucidate the microscopic process of transformation. The as-grown crystal and undercooled liquid possess similar local order around Al atoms whereas a rigid network defined by the Sm sub-lattice develops during the growth. Using a template-cluster alignment method, we define an order parameter to characterize the structural evolution in the system. Estimates of the attachment rate is A−2 ns−1 and detachment rate is A−2 ns−1 at the interface between e-Al60Sm11 and Al-10 at% Sm liquid at 800 K.

The electrochemical performance of supercapacitors might be associated with the homogeneous structure of the electrode materials. However, the relationship between the degree of uniformity for the electrode materials and the electrochemical performance of the supercapacitor is not clear. Herein, we synthesize two types of nickel bicarbonate nanocrystals with different degrees of uniformity to investigate this relationship. As the electroactive material, the nickel bicarbonate nanocrystals with a homogeneous structure could provide a larger space and offer more exposed atoms for the electrochemical reaction than the nanocrystals with a heterogeneous structure. The homogeneous nickel bicarbonate nanocrystals exhibit better electrochemical performance and show excellent specific capacitance (1596 F g-1 at 2 A g-1 and 1260 F g-1 at 30 A g-1), which is approximately twice that of the heterogeneous nickel bicarbonate nanocrystals. The cycling stability for the homogeneity (∼80%) is higher than the inhomogeneity (∼61%) at a high current density of 5 A g-1.

Structures, magnetic moments, and magnetocrystalline anisotropy energies of the Fe3−x Co x C intermetallic compounds are systematically investigated using adaptive genetic algorithm (AGA) crystal-structure predictions and first-principles calculations. Besides reproducing the known cementite (Pnma) structure of Fe3C, i.e. x = 0, the AGA searches also capture several new metastable phases within the room-temperature range. In particular, a bainite (P6322) structure exhibits the largest magnetic moment among all low-energy structures, and its energy is only 4 meV/atom higher than the cementite (Pnma) phase. The atomic structure of the Pnma Fe2CoC phase, i.e. x = 1, is also identified, and the calculated x-ray diffraction spectrum, magnetocrystalline anisotropy energy, and saturation magnetization based on the structure from our theoretical study are in good agreement with experiment.

The structure and magnetic properties of new magnetic Fe3Co3 X 2 (X = Ti, Nb) compounds are studied by genetic algorithm, first-principles density functional theory (DFT) calculations, and experiments. The atomic structure of a hexagonal structure with P-6m2 symmetry is determined. The simulated x-ray diffraction (XRD) spectra of the P-6m2 structures agree well with experimental XRD data for both Fe3Co3Ti2 and Fe3Co3Nb2. The magnetic properties of these structures as well as the effect of the disorder of Fe and Co on their magnetic properties are also investigated. The magnetocrystalline anisotropy energy is found to be very sensitive to the occupancy disorder between Fe and Co.

An interatomic potential for carbon is developed that is based on an empirical tight-binding approach. The model reproduces accurately the energy-versus-volume diagram of carbon polytypes and gives a good description of the phonons and elastic constants for carbon in the diamond and graphite structures. To test the transferability of the model to different environments further, the authors performed molecular-dynamics simulations to study the liquid phase and the properties of small carbon microclusters. The results obtained are in good agreement with those obtained from ab initio calculations.

We have performed molecular dynamics simulations on a typical Al-based alloy Al90Sm10. The short-range and medium-range correlations of the system are reliably produced by ab initio calculations, whereas the long-range correlations are obtained with the assistance of a semi-empirical potential well-fitted to ab initio data. Our calculations show that a prepeak in the structure factor of this system emerges well above the melting temperature, and the intensity of the prepeak increases with increasing undercooling of the liquid. These results are in agreement with x-ray diffraction experiments. The interplay between the short-range order of the system originating from the large affinity between Al and Sm atoms, and the intrinsic repulsion between Sm atoms gives rise to a stronger correlation in the second peak than the first peak in the Sm-Sm partial pair correlation function (PPCF), which in turn produces the prepeak in the structure factor.

In this study, a semi-empirical potential for the Al90Sm10 alloy is presented. The potential provides satisfactory reproduction of pure Al properties, the formation energies of a set of Al–Sm crystal phases with Sm content about 10%, and the structure of the liquid Al90Sm10 alloy. During molecular dynamics simulation in which the liquid alloy is cooled at a rate of 1010 K/s, the developed potential produces a glass structure with lower ab initio energy than that produced by ab initio molecular dynamics (AIMD) itself using a typical AIMD cooling rate of 8 ∙1013 K/s. Based on these facts the developed potential should be suitable for simulations of phase transformations in the Al90Sm10 alloy.

Semiconducting oxides have attracted much attention due to their great stability in air or water and the abundance of oxygen. Recent success in synthesizing a metastable phase of CuGaO2 with direct narrow band gap opens up new applications of semiconducting oxides as absorber layer for photovoltaics. Using first-principles density functional theory calculations, we investigate the thermodynamic and mechanical stabilities as well as the structural and electronic properties of the ?-CuGaO2 phase. Our calculations show that the ?-CuGaO2 structure is dynamically and mechanically stable. The energy band gap is confirmed to be direct at the ? point of Brillouin zone. The optical absorption occurs right at the band gap edge and the density of states near the valance band maximum is large, inducing an intense absorption of light as observed in experiment.

As a distinct class of ultra-hard materials, transition metal borides are found to have superior mechanical properties that challenge the traditional materials. In this work, we explored new stable structures for rhenium borides with different stoichiometries using genetic algorithm in combination with first-principles calculations. Based on theoretical calculations, ReB in a P-3m1 structure is found to be stable against decomposition reactions below 10 GPa and ReB3 in a P-6m2 structure is stable above 22 GPa. Two new phases of Re(2)B are predicted to be thermodynamically stable at pressures higher than 55 GPa and 80 GPa respectively. We also show that a C2/m structure discovered for ReB(4) has energy lower than that of the R-3m structure reported earlier (Wang et al 2013 J. Alloys Compd. 573 20). Elastic and vibrational properties from first-principles calculations indicate that the low-energy structures obtained in our search are mechanically and dynamically stable and are promising targets as new ultra-hard materials.

Atomic structure transitions of liquid niobium during solidification, at different temperatures from 3200 to 1500 K, were studied by using ab initio molecular dynamics simulations. The local atomic structure variations with temperature are investigated by using the pair-correlation function, the structure factor, the bond-angle distribution function, the Honeycutt-Anderson index, Voronoi tessellation and the cluster alignment methods. Our results clearly show that, upon quenching, the icosahedral short-range order dominates in the stable liquid and supercooled liquid states before the system transforms to crystalline body-center cubic phase at a temperature of about 1830 K.

We have characterized the (010) surface of Gd5Ge4 using scanning tunneling microscopy (STM) and x-ray photoelectron spectroscopy. Data from different samples have the following features in common: (1) the surface composition equals the bulk composition to within 5 at.%, both after ion etching and after annealing at temperatures of 400-1200 K; and (2) the surface exhibits terraces of two types. The height of the steps between similar terraces corresponds well to the separation between equivalent layers along the010direction in the bulk structure. Density functional theory (DFT) shows that the surface energy of the (0001) plane of hexagonal close-packed Gd is lower than that of the (111) plane of diamond-type Ge, suggesting that surfaces of Gd5Ge4 (for comparable density) should be rich in Gd. Indeed, DFT shows that among the bulk terminations of Gd5Ge4, a pure Ge termination is not favored. Each of the three remaining terminations (two pure Gd and one mixed, Gd-Ge) has its minimum surface energy in a different range of the possible Gd chemical potentials, indicating that different terminations may be stable under different conditions. DFT shows that the heights of the steps between dissimilar terraces, measured in STM, are consistent with the two pure Gd terminations.

We report a first-principles study of the electronic structure of functionalized graphene nanoribbon (aGNRs-f) by an organic functional group (CH2C6H5) and find that CH2C6H5 functionalized group does not produce any electronic states in the gap and the band gap is direct. By changing both the density of the organic functional group and the width of the aGNRs-f, a band gap tuning exhibits a fine three-family behaviour through the side effect. Meanwhile, the carriers at the conduction band minimum and the valence band maximum are located in both CH2C6H5 and aGNR regions when the density of CH2C6H5 is big, while they distribute dominantly in aGNR conversely. The fine band gap modulation effects make aGNRs-f good candidates with high quantum efficiency and a significantly wider wavelength range from 750 to 93 924 nm for lasers, light-emitting diodes and photodetectors due to the direct band gap and small carrier effective masses.

Electronic structures of (4, n) and (m, 4) (the NW has m layers parallel to the {1 1 1} facet and n layers parallel to {1 1 0}) Si/Ge core/shell nanowires (NWs) along the [1 1 2] direction with cross-sectional aspect ratio (m/n) from 0.36 to 2.25 are studied by first-principles calculations. An indirect to direct band gap transition is observed as m/n decreases, and the critical values of m/n and diameter for the transition are also estimated. The size of the band gap also depends on the aspect ratio. These results suggest that m/n plays an important role in modulating the electronic properties of the NWs.

Binary C(7)Si(n) (n = 1-7) clusters are studied using density functional calculations at the level of B3LYP/6-311G(d). Lowest-energy structures have been determined theoretically and their properties such as binding energies, second differences in energy and highest-occupied and lowest-unoccupied molecular orbital gaps have been analyzed. It is found that the lowest-energy structures of the C(7)Si(n) (n = 1-7) clusters change from linear to planar when n ≥ 3, and in the planar structures C atoms prefer to form five- and six-membered rings surrounded by extra Si atoms in the form of the C(2)Si units.

Neutral lead clusters Pb(n) (n = 21-30) were studied using a genetic algorithm (GA)/tight-binding (TB) search combined with density functional theory (DFT)-Perdew-Burke-Ernzerhof (PBE) calculations. The calculated results show that the Pb(n) (22 ≤ n ≤ 30) clusters favor endohedral cage structures with two (Pb(22 - 26)) or three (Pb(27 - 30)) endohedral atoms. The binding energies, stabilities, and highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gaps of the Pb(n) clusters were also discussed. The results from our calculations also indicate that Pb(24) and Pb(28) are especially stable clusters compared with their neighbors.

We report a first-principles study of Ge/Si and Si/Ge core/shell nanowires (NWs) along the [1 1 2] direction with a diameter of ∼20 Å using density-functional theory. Our results show that for both NW structures the band gaps are indirect and are significantly larger than the gaps of the bulk crystalline Si and Ge. The quantum well confinement effect in these NWs is found to be modified by a type II lineup of band structures. Moreover, the carriers on the conduction band minimum are strongly localized in the Si region while the carriers on the valence band maximum are located mainly in the Ge region. The charge separation and localization characters make the NWs good candidates for nanochannels in field effect devices, solar cells with higher efficiency and high mobility heterostructures due to the spatial separation of one-dimensional electron gas and one-dimensional hole gas.